(2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide

C41H45N5O8S2 — CID 58657646

IUPAC(2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide
SMILESCNC(=O)[C@@H](NC(=O)C(OCc1cccc(-c2nccs2)c1)C(O)C(O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)NC1c2ccccc2CC1O)C(C)C
InChIInChI=1S/C41H45N5O8S2/c1-23(2)31(37(50)42-3)45-38(51)35(54-22-25-7-6-9-28(19-25)41-44-16-18-56-41)33(48)34(49)36(39(52)46-32-29-10-5-4-8-27(29)20-30(32)47)53-21-24-11-13-26(14-12-24)40-43-15-17-55-40/h4-19,23,30-36,47-49H,20-22H2,1-3H3,(H,42,50)(H,45,51)(H,46,52)/t30?,31-,32?,33?,34?,35?,36+/m0/s1
InChIKeyJLFIFYIYGYLECP-KVOCQFNXSA-N
MW799.97 g/mol
LogP3.79
Rot. Bonds17

About (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide

(2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide (PubChem CID 58657646) has the molecular formula C41H45N5O8S2 and a molecular weight of 799.97 g/mol. Its IUPAC name is (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide.

Molecular Properties

Compound Name(2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide
PubChem CID58657646
Molecular FormulaC41H45N5O8S2
Molecular Weight799.97 g/mol
Exact Mass799.27
IUPAC Name(2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide
SMILESCNC(=O)[C@@H](NC(=O)C(OCc1cccc(-c2nccs2)c1)C(O)C(O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)NC1c2ccccc2CC1O)C(C)C
InChIInChI=1S/C41H45N5O8S2/c1-23(2)31(37(50)42-3)45-38(51)35(54-22-25-7-6-9-28(19-25)41-44-16-18-56-41)33(48)34(49)36(39(52)46-32-29-10-5-4-8-27(29)20-30(32)47)53-21-24-11-13-26(14-12-24)40-43-15-17-55-40/h4-19,23,30-36,47-49H,20-22H2,1-3H3,(H,42,50)(H,45,51)(H,46,52)/t30?,31-,32?,33?,34?,35?,36+/m0/s1
InChIKeyJLFIFYIYGYLECP-KVOCQFNXSA-N
XLogP3.79
TPSA192.23 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500799.97
LogP ≤ 53.79
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Analyze (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide?
The IUPAC name of (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide (CID 58657646) is (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide.
What is the SMILES notation for (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide?
The canonical SMILES for (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide is CNC(=O)[C@@H](NC(=O)C(OCc1cccc(-c2nccs2)c1)C(O)C(O)[C@@H](OCc1ccc(-c2nccs2)cc1)C(=O)NC1c2ccccc2CC1O)C(C)C.
What is the InChIKey of (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide?
The InChIKey is JLFIFYIYGYLECP-KVOCQFNXSA-N. The full InChI is InChI=1S/C41H45N5O8S2/c1-23(2)31(37(50)42-3)45-38(51)35(54-22-25-7-6-9-28(19-25)41-44-16-18-56-41)33(48)34(49)36(39(52)46-32-29-10-5-4-8-27(29)20-30(32)47)53-21-24-11-13-26(14-12-24)40-43-15-17-55-40/h4-19,23,30-36,47-49H,20-22H2,1-3H3,(H,42,50)(H,45,51)(H,46,52)/t30?,31-,32?,33?,34?,35?,36+/m0/s1.
What are the key properties of (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide?
(2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide has a molecular weight of 799.97 g/mol, XLogP of 3.79, 17 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3,4-dihydroxy-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-N'-[(2S)-3-methyl-1-(methylamino)-1-oxobutan-2-yl]-5-[[3-(1,3-thiazol-2-yl)phenyl]methoxy]-2-[[4-(1,3-thiazol-2-yl)phenyl]methoxy]hexanediamide is sourced from PubChem (CID 58657646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).